LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
# REBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.rebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  60 atoms

replicate	    17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  1 by 1 by 1 MPI processor grid
  32640 atoms
  Time spent = 0.00151849 secs

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    rebo
pair_coeff	    * * CH.airebo C H

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 22 21 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair rebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -138442.48            0    -137176.8    2464.5258 
      10    179.38052   -137930.92            0   -137174.12     15656.95 
      20    206.87725   -138046.63            0   -137173.83   -24042.005 
      30    150.80048   -137807.07            0   -137170.86   -16524.069 
      40    173.25027      -137902            0   -137171.07   -5716.7297 
      50    151.80552   -137812.01            0   -137171.55    3481.1096 
      60    199.08762   -138013.46            0   -137173.53    17882.906 
      70     217.8592   -138093.51            0   -137174.38   -12269.648 
      80    202.37612   -138029.05            0   -137175.24   -7622.1573 
      90      194.905   -137996.68            0    -137174.4   -32267.297 
     100    185.17966   -137954.16            0    -137172.9   -6902.1493 
Loop time of 5.17257 on 1 procs for 100 steps with 32640 atoms

Performance: 0.835 ns/day, 28.737 hours/ns, 19.333 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3427     | 3.3427     | 3.3427     |   0.0 | 64.62
Neigh   | 1.7764     | 1.7764     | 1.7764     |   0.0 | 34.34
Comm    | 0.017914   | 0.017914   | 0.017914   |   0.0 |  0.35
Output  | 0.0011199  | 0.0011199  | 0.0011199  |   0.0 |  0.02
Modify  | 0.024357   | 0.024357   | 0.024357   |   0.0 |  0.47
Other   |            | 0.01004    |            |       |  0.19

Nlocal:    32640 ave 32640 max 32640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    26460 ave 26460 max 26460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4902132
Ave neighs/atom = 150.188
Neighbor list builds = 9
Dangerous builds = 0
Total wall time: 0:00:05
